P. Loscutoff, K. Wong, S. Bent
Sep 1, 2010
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Influential Citations
9
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Journal
Surface Science
Abstract
Abstract The adsorption of tert -butyl isothiocyanate and tert -butyl isocyanate at the Ge(100) − 2 × 1 surface was probed using multiple internal reflection Fourier transform infrared (FTIR) spectroscopy X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) modeling. Results indicate that there are multiple surface products for each molecule. FTIR studies of tert -butyl isothiocyanate reveal adsorption through an S-dative bonded state, while XPS studies further suggest a reactive desorption product which leaves excess sulfur atoms at the surface. Studies of tert -butyl isocyanate indicate that the molecule dissociatively adsorbs at the surface, resulting in tert -butyl and germyl isocyanate groups, as the major pathway, in addition to forming several minor products, including a [2 + 2] cycloaddition product across the C=N bond. DFT was used to simulate vibrational spectra and map the reaction pathways, and confirms that the assigned products are energetically favorable.